Commit bd2441f1 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' into relaxation

parents 1b0b1a72 9faf27d2
......@@ -72,7 +72,9 @@ set_source_files_properties(${fleur_F77} PROPERTIES Fortran_FORMAT FIXED)
set_source_files_properties(${inpgen_F90} PROPERTIES Fortran_FORMAT FREE)
set_source_files_properties(${inpgen_F77} PROPERTIES Fortran_FORMAT FIXED)
set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${FLEUR_PRECISION_OPTION}")
string(REPLACE ";" " " CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${FLEUR_PRECISION_OPTION}")
message("Flags: ${CMAKE_Fortran_FLAGS}")
if (${FLEUR_USE_SERIAL})
#Serial executables
......@@ -87,7 +89,6 @@ if(${FLEUR_USE_MPI})
#fleur_MPI
add_executable(fleur_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC} ${c_filesFleur} ${fleur_SRC_MPI})
target_compile_definitions(fleur_MPI PUBLIC ${FLEUR_MPI_DEFINITIONS})
target_compile_options(fleur_MPI PUBLIC ${FLEUR_PRECISION_OPTION})
target_link_libraries(fleur_MPI ${FLEUR_LIBRARIES})
target_link_libraries(fleur_MPI juDFT)
set_target_properties(fleur_MPI PROPERTIES Fortran_MODULE_DIRECTORY modules/fleur_MPI COMPILE_OPTIONS -Imodules/fleur_MPI)
......@@ -96,12 +97,13 @@ endif ()
#inpgen executable
add_executable(inpgen ${inpgen_F77} ${inpgen_F90} ${juDFT_SRC_F90} ${c_filesInpgen})
target_compile_definitions(inpgen PUBLIC ${FLEUR_DEFINITIONS})
target_compile_options(inpgen PUBLIC ${FLEUR_PRECISION_OPTION})
target_link_libraries(inpgen ${FLEUR_LIBRARIES})
target_link_libraries(inpgen juDFT)
set_target_properties(inpgen PROPERTIES Fortran_MODULE_DIRECTORY modules/inpgen COMPILE_OPTIONS -Imodules/inpgen)
include(cmake/docker.txt)
#if (${FLEUR_USE_SERIAL})
#install(TARGETS fleur inpgen
......
find_program(DOCKER docker)
if (DOCKER)
if (FLEUR_USE_MPI)
set(dockername fleur_MPI)
else()
set(dockername fleur)
endif()
message("${DOCKER}->${dockername}")
add_custom_command(OUTPUT docker/Dockerfile
COMMAND "mkdir docker"
COMMAND "cp ${CMAKE_CURRENT_SOURCE_DIR}/docker/Dockerfile_${dockername} docker/Dockerfile"
COMMAND "cd docker;${DOCKER} build -t iffregistery.fz-juelich.de/fleur/fleur:${dockername} ."
COMMAND "${DOCKER} push iffregistery.fz-juelich.de/fleur/fleur:${dockername}"
DEPENDS inpgen ${dockername}
COMMENT "Build docker image")
add_custom_target(docker DEPENDS docker/Dockerfile)
endif()
......@@ -8,7 +8,7 @@ if (${CMAKE_Fortran_COMPILER_ID} MATCHES "Intel")
#set_source_files_properties(io/eig66_mpi.F90 PROPERTIES COMPILE_FLAGS -O0)
#set_source_files_properties(cdn/pwden.F90 PROPERTIES COMPILE_FLAGS -O0)
#set_source_files_properties(eigen/apws.F90 PROPERTIES COMPILE_FLAGS -O0)
#set_source_files_properties(init/lhcal.f PROPERTIES COMPILE_FLAGS -O0)
set_source_files_properties(juDFT/time.F90 PROPERTIES COMPILE_FLAGS -O0)
if (${CMAKE_Fortran_COMPILER_VERSION} VERSION_LESS "14.1.0.0")
set_source_files_properties(vgen/vmtxcg.F90 PROPERTIES COMPILE_FLAGS -no-openmp)
endif()
......
#NOSHOW
export FC=mpif90
FLEUR_INCLUDEDIR="/opt/include"
FLEUR_LIBRARIES="-L/opt/lib;-lxcf03;-lxc;-lhdf5_fortran;-lhdf5;-ldl;-L/usr/lib;-L/usr/lib/x86_64-linux-gnu;-lxml2;-lscalapack-openmpi;-lblacsF77init-openmpi;-lblacs-openmpi;-llapack;-lblas"
FLEUR_LIBRARIES="-L/opt/lib;-lxcf03;-lxc;-ldl;-L/usr/lib;-L/usr/lib/x86_64-linux-gnu;-lxml2;-lscalapack-openmpi;-lblacsF77init-openmpi;-lblacs-openmpi;-llapack;-lblas"
......@@ -42,7 +42,7 @@ io/io_matrix.F90
io/iomatrix_hdf.F90
)
add_executable(diag_test ${diag_test_files})
add_executable(diag_test EXCLUDE_FROM_ALL ${diag_test_files} )
target_link_libraries(diag_test ${FLEUR_LIBRARIES})
target_link_libraries(diag_test juDFT)
if (FLEUR_USE_MPI)
......
FROM ubuntu:18.10
MAINTAINER d.wortmann@fz-juelich.de
COPY ../fleur /home
COPY ../inpgen /home
FROM ubuntu:18.10
MAINTAINER d.wortmann@fz-juelich.de
COPY ../fleur_MPI /home
COPY ../inpgen /home
......@@ -62,7 +62,7 @@ if (DEFINED JUDFT_LIBRARIES )
endif()
if (DEFINED JUDFT_COMPILEOPTS )
target_compile_options(juDFT PUBLIC ${JUDFT_COMPILEOPTS})
target_compile_options(juDFT PRIVATE ${JUDFT_COMPILEOPTS})
endif()
#Set module directories
......
......@@ -3,8 +3,8 @@
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_juDFT_time
!DEC$ NOOPTIMIZE
!*****************************************************************
! DESC:Timer module for measuring the execution times of different
! parts of the code
......
......@@ -136,15 +136,19 @@ CONTAINS
#ifdef CPP_DEBUG
WRITE (*,*) "usage.json not send, because this is a debugging run."
#else
#ifdef __INTEL_COMPILER
!Send using curl
call execute_command_line(&
'curl --output /dev/null -m 5 -X POST -H "Content-Type: application/json" -d @usage.json https://docker.iff.kfa-juelich.de/fleur-usage-stats/',&
exitstat=ierr(1), cmdstat=ierr(2))
if(all(ierr == 0)) then
IF(ALL(ierr == 0)) THEN
write (*,*) "Usage data send using curl: usage.json"
else
write (*,*) "Usage data sending failed"
endif
ENDIF
#else
CALL system('curl --output /dev/null -m 5 -X POST -H "Content-Type: application/json" -d @usage.json https://docker.iff.kfa-juelich.de/fleur-usage-stats/')
#endif
#endif
ENDIF
......
......@@ -31,6 +31,9 @@ CONTAINS
ENDIF
INQUIRE(file=filename,exist=l_fileexist)
IF (.NOT.l_fileexist) RETURN !No previous data
#ifdef __PGI
PRINT *,"Warning PGI compiler does not support reading of history"
#else
OPEN(888,file=filename,status='old',form='unformatted')
READ(888) iter_stored
IF (.NOT.ALLOCATED(sm_store)) ALLOCATE(sm_store(maxiter),fsm_store(maxiter))
......@@ -39,6 +42,7 @@ CONTAINS
READ(888) fsm_store(n)
ENDDO
CLOSE(888)
#endif
END SUBROUTINE mixing_history_open
SUBROUTINE mixing_history_close(mpi)
......
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